MMsINC Database Search


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MMsINC code: MMs03289314

Type: Ionized
Formula: C₃H₇N₂O₅S-

SMILES:

S(=O)(=O)(NO)CC(N)C(=O)[O-]

InChI:

InChI=1/C3H8N2O5S/c4-2(3(6)7)1-11(9,10)5-8/h2,5,8H,1,4H2,(H,6,7)/p-1/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0698 kcal/mol

Physical Properties
Molecular Weight: 183.164 g/mol	logS: 0.46133	SlogP: -3.6278	Reactive groups: 0

Topological Properties
Globularity: 0.142596	Sterimol/B1: 2.55207	Sterimol/B2: 3.58095	Sterimol/B3: 3.82855
Sterimol/B4: 4.04135	Sterimol/L: 10.9936

Surface and Volume Properties
Accessible surface: 323.333	Positive charged surface: 143.796	Negative charged surface: 179.536	Volume: 130
Hydrophobic surface: 44.1824	Hydrophilic surface: 279.1506

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03289313
PUBCHEM-ZINC05502120